(4R)-3-[2-[[(1S)-1-[4-[(4,4-difluoropiperidin-1-yl)methyl]-3-fluorophenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one

C23H28F3N5O3 — CID 90451878

IUPAC(4R)-3-[2-[[(1S)-1-[4-[(4,4-difluoropiperidin-1-yl)methyl]-3-fluorophenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ccc(CN2CCC(F)(F)CC2)c(F)c1
InChIInChI=1S/C23H28F3N5O3/c1-14(16-3-4-17(18(24)11-16)12-30-9-6-23(25,26)7-10-30)28-21-27-8-5-20(29-21)31-19(15(2)32)13-34-22(31)33/h3-5,8,11,14-15,19,32H,6-7,9-10,12-13H2,1-2H3,(H,27,28,29)/t14-,15+,19+/m0/s1
InChIKeyLVDUCEDNLXIWLY-QMTMVMCOSA-N
MW479.50 g/mol
LogP3.73
Rot. Bonds7

About (4R)-3-[2-[[(1S)-1-[4-[(4,4-difluoropiperidin-1-yl)methyl]-3-fluorophenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one

(4R)-3-[2-[[(1S)-1-[4-[(4,4-difluoropiperidin-1-yl)methyl]-3-fluorophenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one (PubChem CID 90451878) has the molecular formula C23H28F3N5O3 and a molecular weight of 479.50 g/mol. Its IUPAC name is (4R)-3-[2-[[(1S)-1-[4-[(4,4-difluoropiperidin-1-yl)methyl]-3-fluorophenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-[2-[[(1S)-1-[4-[(4,4-difluoropiperidin-1-yl)methyl]-3-fluorophenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
PubChem CID90451878
Molecular FormulaC23H28F3N5O3
Molecular Weight479.50 g/mol
Exact Mass479.21
IUPAC Name(4R)-3-[2-[[(1S)-1-[4-[(4,4-difluoropiperidin-1-yl)methyl]-3-fluorophenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ccc(CN2CCC(F)(F)CC2)c(F)c1
InChIInChI=1S/C23H28F3N5O3/c1-14(16-3-4-17(18(24)11-16)12-30-9-6-23(25,26)7-10-30)28-21-27-8-5-20(29-21)31-19(15(2)32)13-34-22(31)33/h3-5,8,11,14-15,19,32H,6-7,9-10,12-13H2,1-2H3,(H,27,28,29)/t14-,15+,19+/m0/s1
InChIKeyLVDUCEDNLXIWLY-QMTMVMCOSA-N
XLogP3.73
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4R)-3-[2-[[(1S)-1-[4-[(4,4-difluoropiperidin-1-yl)methyl]-3-fluorophenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[2-[[(1S)-1-[4-[(4,4-difluoropiperidin-1-yl)methyl]-3-fluorophenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-[2-[[(1S)-1-[4-[(4,4-difluoropiperidin-1-yl)methyl]-3-fluorophenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one (CID 90451878) is (4R)-3-[2-[[(1S)-1-[4-[(4,4-difluoropiperidin-1-yl)methyl]-3-fluorophenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-3-[2-[[(1S)-1-[4-[(4,4-difluoropiperidin-1-yl)methyl]-3-fluorophenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-[2-[[(1S)-1-[4-[(4,4-difluoropiperidin-1-yl)methyl]-3-fluorophenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one is C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ccc(CN2CCC(F)(F)CC2)c(F)c1.
What is the InChIKey of (4R)-3-[2-[[(1S)-1-[4-[(4,4-difluoropiperidin-1-yl)methyl]-3-fluorophenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
The InChIKey is LVDUCEDNLXIWLY-QMTMVMCOSA-N. The full InChI is InChI=1S/C23H28F3N5O3/c1-14(16-3-4-17(18(24)11-16)12-30-9-6-23(25,26)7-10-30)28-21-27-8-5-20(29-21)31-19(15(2)32)13-34-22(31)33/h3-5,8,11,14-15,19,32H,6-7,9-10,12-13H2,1-2H3,(H,27,28,29)/t14-,15+,19+/m0/s1.
What are the key properties of (4R)-3-[2-[[(1S)-1-[4-[(4,4-difluoropiperidin-1-yl)methyl]-3-fluorophenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one?
(4R)-3-[2-[[(1S)-1-[4-[(4,4-difluoropiperidin-1-yl)methyl]-3-fluorophenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one has a molecular weight of 479.50 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[2-[[(1S)-1-[4-[(4,4-difluoropiperidin-1-yl)methyl]-3-fluorophenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 90451878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).